rdkit总结与记录
read_write_visualize.ipynb
3D_conformers_generation.ipynb
substructure_search_and_highlight.ipynb
substructure_that_meet_criteria.ipynb
SMARTS_cheatsheet.md
substructure_delete_replace_split.ipynb
Morgan_Fingerprints_generate_visualize.ipynb
MCS.ipynb
FP_similarity_and_application.ipynb
descriptor_calculate_visualize.ipynb
features_pharmacophores_2D_FP.ipynb
fragments_FP_and_analysis.ipynb
scaffold_and_side_chain_decomposition.ipynb
chemical_reaction.ipynb
protect_atoms_in_reaction.ipynb
recap_brics_decompose_build.ipynb
atom_bond_ring_and_pharmacophore_search.ipynb
modifying_molecules.ipynb
postgresql_by_psycopg2.ipynb
postgresql_substructure_search.ipynb
postgresql_similarity_search.ipynb
rdMolDraw2D_for_png_svg.ipynb